MICROSOURCE-ZINC03871632

MMsINC code: MMs02188122

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₇S
• SMILES: S1C2N(C(C(OC(OC(OCC)=O)C)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1
• InChI: InChI=1/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11-,13-,14+,15+,18+/m1/s1

Potential Energy
Epot(MMFF94)=185.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.527 g/mol
• logS: -4.54197
• SlogP: 1.3913
• Reactive groups: 0

Topological Properties

• Globularity: 0.21615
• Sterimol/B1: 2.37778
• Sterimol/B2: 4.21821
• Sterimol/B3: 5.82153
• Sterimol/B4: 9.55687
• Sterimol/L: 15.1951

Surface and Volume Properties

• Accessible surface: 686.919
• Positive charged surface: 385.595
• Negative charged surface: 264.613
• Volume: 413.875
• Hydrophobic surface: 413.565
• Hydrophilic surface: 273.354

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0